methyl 3-methoxy-5-[2-methyl-4-(2-methylpropyl)-3-oxopiperazine-1-carbonyl]benzoate

• ChemBase编号: 572233
• 分子式: C19H26N2O5
• 平均质量: 362.42014
• 单一同位素质量: 362.18417194
• SMILES: N1(C(=O)c2cc(C(=O)OC)cc(c2)OC)C(C(=O)N(CC1)CC(C)C)C
• Canonical SMILES: COc1cc(cc(c1)C(=O)OC)C(=O)N1CCN(C(=O)C1C)CC(C)C
• InChI: InChI=1S/C19H26N2O5/c1-12(2)11-20-6-7-21(13(3)17(20)22)18(23)14-8-15(19(24)26-5)10-16(9-14)25-4/h8-10,12-13H,6-7,11H2,1-5H3
• InChIKey: DYYKUWURPWAMQC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-methoxy-5-[2-methyl-4-(2-methylpropyl)-3-oxopiperazine-1-carbonyl]benzoate
• IUPAC传统名: methyl 3-methoxy-5-[2-methyl-4-(2-methylpropyl)-3-oxopiperazine-1-carbonyl]benzoate
• 别名: methyl 3-[(4-isobutyl-2-methyl-3-oxo-1-piperazinyl)carbonyl]-5-methoxybenzoate

理论计算性质

JChem

• Acid pKa: 19.625944
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.8769792
• LogD (pH = 7.4): 1.8769792
• Log P: 1.8769792
• 摩尔折射率: 97.3876 cm^3
• 极化性: 37.202267 Å^3
• 极化表面积: 76.15 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.06
• LOG S: -3.6
• 极化表面积: 76.15 Å^2
• 可自由旋转的化学键: 6